Information card for entry 7050968

Structure parameters

• Chemical name: 1,3-cyclopentanedionate, 2,6-diaminopyrimidinium, hydrate
• Formula: C9 H14 N4 O3
• Calculated formula: C9 H14 N4 O3
• SMILES: O=C1C=C([O-])CC1.O.[nH+]1c(nc(N)cc1)N
• Title of publication: Hydrogen-bonded supramolecular structures in co-crystals of ??- or ??-diketone enols with 2,6-diaminopyridine or 2,4-diaminopyrimidine
• Authors of publication: Bertolasi, Valerio; Pretto, Loretta; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1559
• a: 27.78 ± 0.005 Å
• b: 6.912 ± 0.001 Å
• c: 13.005 ± 0.004 Å
• α: 90°
• β: 114.85 ± 0.02°
• γ: 90°
• Cell volume: 2266 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No